IUCrJ最新文献

{"title":"Understanding the selectivity of nonsteroidal anti-inflammatory drugs for cyclooxygenases using quantum crystallography and electrostatic interaction energy","authors":"S. Pawlędzio ,&nbsp;M. Ziemniak ,&nbsp;X. Wang ,&nbsp;K. Woźniak ,&nbsp;M. Malinska","doi":"10.1107/S2052252525000053","DOIUrl":"10.1107/S2052252525000053","url":null,"abstract":"<div><div>This study employs quantum crystallography to elucidate the selectivity of nonsteroidal anti-inflammatory drugs (NSAIDs), including ibuprofen, flurbiprofen, meloxicam and celecoxib, for cyclooxygenase-1 and cyclooxygenase-2 enzymes by analyzing binding energy and electrostatic interactions. The findings reveal key structural determinants of NSAID selectivity, providing valuable insights for the rational design of safer and more effective anti-inflammatory drugs.</div></div><div><div>Quantum crystallography methods have been employed to investigate complex formation between nonsteroidal anti-inflammatory drugs (NSAIDs) and cyclooxygenase (COX) enzymes, with particular focus on the COX-1 and COX-2 isoforms. This study analyzed the electrostatic interaction energies of selected NSAIDs (flurbiprofen, ibuprofen, meloxicam and celecoxib) with the active sites of COX-1 and COX-2, revealing significant differences in binding profiles. Flurbiprofen exhibited the strongest interactions with both COX-1 and COX-2, indicating its potent binding affinity. Celecoxib and meloxicam showed a preference for COX-2, consistent with their known selectivity for this isoform, while ibuprofen showed comparable interaction energies with both isoforms, reflecting its nonselective inhibition pattern. Key amino-acid residues, including Arg120, Arg/His513 and Tyr355, were identified as critical determinants of NSAID selectivity and binding affinity. The findings highlight the complex interplay between interaction energy and selectivity, suggesting that while electrostatic interactions play a fundamental role, additional factors such as enzyme dynamics and the hydrophobic effect also contribute to the therapeutic efficacy and safety profiles of NSAIDs. These insights provide valuable guidance for the rational design of NSAIDs with enhanced therapeutic benefits and minimized adverse effects.</div></div>","PeriodicalId":14775,"journal":{"name":"IUCrJ","volume":"12 2","pages":"Pages 208-222"},"PeriodicalIF":2.9,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143065735","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The nature of halogen bonding: insights from interacting quantum atoms and source function studies","authors":"Arianna Pisati ,&nbsp;Alessandra Forni ,&nbsp;Stefano Pieraccini ,&nbsp;Maurizio Sironi","doi":"10.1107/S2052252525000363","DOIUrl":"10.1107/S2052252525000363","url":null,"abstract":"<div><div>Interacting quantum atoms and source function studies on a series of halogen-bonded complexes between substituted pyridines and <em>X</em>₂ or <em>X</em>CN molecules (<em>X</em> = I, Br) focus on the combined role played by the <em>X</em> and N interacting pairs and their local environment.</div></div><div><div>A detailed study of the <em>X</em>⋯N (<em>X</em> = I, Br) halogen bonds in complexes formed by an extended set of substituted pyridines with <em>D</em>—<em>X</em> molecules (<em>D</em> = <em>X</em>, CN) is reported here. The nature of these interactions has been investigated at different (MP2 and DFT) levels of theory through Bader’s quantum theory of atoms in molecules (QTAIM) and Pendás’ interacting quantum atoms (IQA) scheme, focusing on the role of the local environment (<em>i.e.</em> the substituent on the pyridine ring and the halogenated residue) on the halogen bond features. We found that the exchange-correlation energy represents a substantial contribution to the IQA total energy, in some cases comparable to (I₂ complexes) or even dominating (ICN complexes) the electrostatic term. Meaningful information is provided by the source function, indicating that the major contribution to the electron density at the bond critical point of the <em>X</em>⋯N interaction is derived from the halogen atom, while a much lower contribution comes from the nitro­gen atom, which acts as either source or sink for electron density. A relevant contribution from distal atoms, including the various electron-donor and electron-withdrawing substituents in different positions of the pyridine ring, is also determined, highlighting the non-local character of the electron density. The existence of possible relationships between binding energies, interaction energies according to IQA, and QTAIM descriptors such as delocalization indices and source function, has been inspected. In general, good correlations are only found when the local environment, external to the directly involved halogen and nitro­gen atoms, plays a minor role in the interaction.</div></div>","PeriodicalId":14775,"journal":{"name":"IUCrJ","volume":"12 2","pages":"Pages 188-197"},"PeriodicalIF":2.9,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143052659","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Experimental electronic structures of copper complexes with a bi­phenyldi­imino di­thio­ether – a model for blue copper proteins","authors":"Marek Fronc ,&nbsp;Martin Breza ,&nbsp;Lukáš Bučinský ,&nbsp;Ingrid Jelemenská ,&nbsp;Jozef Kožíšek","doi":"10.1107/S2052252524012107","DOIUrl":"10.1107/S2052252524012107","url":null,"abstract":"<div><div>Differences in the electronic structures of Cu(I) and Cu(II) coordination compounds with the same ligand are studied. These compounds act as a model for blue copper proteins.</div></div><div><div>The experimental electron density distributions in two coordination compounds – one with a central Cu(I) atom and the other with Cu(II), coordinated by the same bi­phenyldi­imino di­thio­ether (<em>bite</em>) type of ligand – have been obtained from high-resolution X-ray reflection data to model the possible electron predisposition for the redox reaction in blue copper proteins. The <em>bite</em> ligand has been adapted to the conformation required by the central atom.</div></div>","PeriodicalId":14775,"journal":{"name":"IUCrJ","volume":"12 2","pages":"Pages 198-207"},"PeriodicalIF":2.9,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143065732","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A new statistical metric for robust target detection in cryo-EM using 2D template matching","authors":"Kexin Zhang ,&nbsp;Pilar Cossio ,&nbsp;Aaditya V. Rangan ,&nbsp;Bronwyn A. Lucas ,&nbsp;Nikolaus Grigorieff","doi":"10.1107/S2052252524011771","DOIUrl":"10.1107/S2052252524011771","url":null,"abstract":"<div><div>A novel statistical metric for 2D template matching (2DTM), the 2DTM <em>p</em>-value, has been developed to improve the detection of targets in cryo-EM images under various imaging and sample conditions, particularly for smaller and aspherical targets.</div></div><div><div>2D template matching (2DTM) can be used to detect molecules and their assemblies in cellular cryo-EM images with high positional and orientational accuracy. While 2DTM successfully detects spherical targets such as large ribosomal subunits, challenges remain in detecting smaller and more aspherical targets in various environments. In this work, a novel 2DTM metric, referred to as the 2DTM <em>p</em>-value, is developed to extend the 2DTM framework to more complex applications. The 2DTM <em>p</em>-value combines information from two previously used 2DTM metrics, namely the 2DTM signal-to-noise ratio (SNR) and <em>z</em>-score, which are derived from the cross-correlation coefficient between the target and the template. The 2DTM <em>p</em>-value demonstrates robust detection accuracies under various imaging and sample conditions and outperforms the 2DTM SNR and <em>z</em>-score alone. Specifically, the 2DTM <em>p</em>-value improves the detection of aspherical targets such as a modified artificial tubulin patch particle (500 kDa) and a much smaller clathrin monomer (193 kDa) in simulated data. It also accurately recovers mature 60S ribosomes in yeast lamellae samples, even under conditions of increased Gaussian noise. The new metric will enable the detection of a wider variety of targets in both purified and cellular samples through 2DTM.</div></div>","PeriodicalId":14775,"journal":{"name":"IUCrJ","volume":"12 2","pages":"Pages 155-176"},"PeriodicalIF":2.9,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143005578","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Accounting for electron-beam-induced warping of molecular nanocrystals in MicroED structure determination","authors":"Niko Vlahakis ,&nbsp;Arden Clauss ,&nbsp;Jose A. Rodriguez","doi":"10.1107/S2052252524012132","DOIUrl":"10.1107/S2052252524012132","url":null,"abstract":"<div><div>Here we identify and characterize the warping of molecular crystal lattices induced by electron beam exposure during microcrystal electron diffraction (MicroED/3DED) data collection. We find changes to consensus crystal lattice orientation that are often dramatic, and appear ubiquitous in small organic molecule crystals. This evidence highlights the relevance of crystal bending or warping as a consequence of radiation-induced damage on molecular specimens, and points to it as a fundamental source of error in MicroED/3DED data collection and structure determination.</div></div><div><div>High-energy electrons induce sample damage and motion at the nanoscale to fundamentally limit the determination of molecular structures by electron diffraction. Using a fast event-based electron counting (EBEC) detector, we characterize beam-induced, dynamic, molecular crystal lattice reorientations (BIRs). These changes are sufficiently large to bring reciprocal lattice points entirely in or out of intersection with the sphere of reflection, occur as early events in the decay of diffracted signal due to radiolytic damage, and coincide with beam-induced migrations of crystal bend contours within the same fluence regime and at the same illuminated location on a crystal. These effects are observed in crystals of biotin, a series of amino acid metal chelates, and a six-residue peptide, suggesting that incident electrons inevitably warp molecular lattices. The precise orientation changes experienced by a given microcrystal are unpredictable but are measurable by indexing individual diffraction patterns during beam-induced decay. Reorientations can often tilt a crystal lattice several degrees away from its initial position before irradiation, and for an especially beam-sensitive Zn(II)-me­thio­nine chelate, are associated with dramatic crystal quakes prior to 1 e⁻ Å⁻² electron beam fluence accumulates. Since BIR coincides with the early stages of beam-induced damage, it echoes the beam-induced motion observed in single-particle cryoEM. As with motion correction for cryoEM imaging experiments, accounting for BIR-induced errors during data processing could improve the accuracy of MicroED data.</div></div>","PeriodicalId":14775,"journal":{"name":"IUCrJ","volume":"12 2","pages":"Pages 223-238"},"PeriodicalIF":2.9,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143382365","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Surface analysis of cannabigerol cocrystals: linking crystal structure to enhanced properties","authors":"Eliška Zmeškalová ,&nbsp;František Stara ,&nbsp;Tereza Havlůjová ,&nbsp;Miroslav Šoóš","doi":"10.1107/S2052252525001009","DOIUrl":"10.1107/S2052252525001009","url":null,"abstract":"<div><div>This study investigates the solid forms of cannabigerol and identifies two new cocrystals, showing significant improvements in physicochemical properties. The findings highlight the strong predictive capability of surface interaction parameters for aqueous dissolution, offering valuable insights for pharmaceutical development.</div></div><div><div>Cannabigerol is a bioactive compound derived from <em>Cannabis sativa</em>. It displays many promising pharmaceutical and nutraceutical properties. Its use and research are complicated by its thermally unstable solid form with low solubility and needle habit, preventing easy formulation into tablets or capsules. To overcome these problems, we conducted a crystallization screening with the aim to discover new crystal forms with enhanced properties. Though polymorph and solvate screenings did not yield new forms, the cocrystal screening was successful. Two cocrystals were discovered, one with piperazine and another with tetra­methyl­pirazine, both in a 1:1 ratio. The latter can exist in three polymorphic forms. Both offer improvements in the melting point and crystal habit, and the cocrystal with tetra­methyl­pirazine also shows a significant enhancement in dissolution rate. The new solid forms were analysed by a combination of methods, including X-ray powder diffraction, nuclear magnetic resonance spectroscopy, differential scanning calorimetry, thermogravimetric analysis and intrinsic dissolution rate. Single-crystal X-ray diffraction data were used to solve the crystal structures, which were then compared with that of pure CBG. The crystal morphologies and surfaces were comprehensively analysed using the <em>CSD-Particle</em> suite, with various properties correlated against dissolution rates. While surface attachment energy and roughness (rugosity) did not show significant effects, the concentration of unsatisfied hydrogen-bond donors displayed a positive correlation. There were two parameters with a very strong correlation to dissolution rate: the propensity for interactions with water molecules, determined by the maximum range in the full interaction maps on the surface calculated for the water probe, and also the difference in the positive and negative electrostatic charges. These parameters proved highly predictive of aqueous dissolution, offering immense utility in pharmaceutical development.</div></div>","PeriodicalId":14775,"journal":{"name":"IUCrJ","volume":"12 2","pages":"Pages 141-154"},"PeriodicalIF":2.9,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143515750","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"SCXRD, CSP-NMRX and microED in the quest for three elusive polymorphs of meloxicam","authors":"Agata Jeziorna ,&nbsp;Maura Malinska ,&nbsp;Isaac Sugden ,&nbsp;Piotr Paluch ,&nbsp;Rafał Dolot ,&nbsp;Marta K. Dudek","doi":"10.1107/S2052252524011898","DOIUrl":"10.1107/S2052252524011898","url":null,"abstract":"<div><div>The case of three elusive polymorphs of meloxicam highlights the strengths and weaknesses of single-crystal X-ray diffraction, crystal structure prediction–NMR crystallography and microcrystal electron diffraction as crystal structure determination approaches. Each method was successful in solving only one of the polymorphs, showcasing the advantage of using the whole arsenal of available techniques.</div></div><div><div>Crystal structure determination is a crucial aspect of almost every branch of the chemical sciences, bringing us closer to understanding crystallization, polymorphism, phase transitions, and the relationship between a structure and its physicochemical and functional properties. Unfortunately, many molecules notoriously crystallize as microcrystalline powders, providing a significant challenge in establishing their structures. In this work, we describe the crystal structure determination of three elusive polymorphs of the anti-inflammatory drug meloxicam (MLX) using three approaches, of which only one was successful for each crystal phase. Single-crystal X-ray diffraction allowed us to solve the structure of MLX-III, MLX-II was solved by a combination of NMR crystallography and crystal structure prediction (CSP) calculations, and MLX-V (<em>Z</em>′ = 4 polymorph) was only solvable using electron diffraction. By considering the factors influencing the choice of crystal structure determination method, we showcase their strengths and weaknesses as an indication of their applicability. Additionally, we discuss the issues encountered in the CSP search for MLX-II and MLX-III (both <em>Z</em>′ = 2 polymorphs) which turned out to be computationally elusive, in addition to being so in crystallization experiments. This indicates a complex crystal energy landscape for MLX and hints at more general challenges in CSP.</div></div>","PeriodicalId":14775,"journal":{"name":"IUCrJ","volume":"12 1","pages":"Pages 109-122"},"PeriodicalIF":2.9,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11707701/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142921321","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Connecting lattice and molecular vibrations to organic crystal properties","authors":"Luca Catalano","doi":"10.1107/S2052252524012326","DOIUrl":"10.1107/S2052252524012326","url":null,"abstract":"<div><div>Understanding dynamic processes in molecular crystals is becoming crucial for the development of next-generation smart crystalline materials. In this context, Zwolenik &amp; Makal [(2025). <em>IUCrJ</em>, <strong>12</strong>, 23–35] shed light on the complex dynamics–structure–properties relation of a pyrene derivative by correlating molecular and lattice anharmonic vibrations with the unusual thermal expansion of the compound.</div></div>","PeriodicalId":14775,"journal":{"name":"IUCrJ","volume":"12 1","pages":"Pages 6-7"},"PeriodicalIF":2.9,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11707695/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142931630","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Tracking anharmonic oscillations in the structure of β-1,3-diacetylpyrene","authors":"A. Zwolenik ,&nbsp;A. Makal","doi":"10.1107/S2052252524010443","DOIUrl":"10.1107/S2052252524010443","url":null,"abstract":"<div><div>A recently discovered β polymorph of 1,3-diacetylpyrene has turned out to be a prominent negative thermal expansion material. Its unique properties can be linked to anharmonic oscillations in the crystal structure. The onset and development of anharmonic behavior have been successfully tracked over a wide temperature range by single-crystal X-ray diffraction experiments. Sufficient diffraction data quality combined with modern quantum crystallography tools allowed a thorough analysis of the elusive anharmonic effects for a moderate-scattering purely organic compound.</div></div><div><div>A recently discovered β polymorph of 1,3-diacetylpyrene has turned out to be a prominent negative thermal expansion material, with a linear thermal expansion coefficient of −199 (6) MK⁻¹ at room temperature. Its unique properties can be linked to anharmonic oscillations in the crystal structure that can be attributed to several weak C—H⋯O interactions. The onset and development of anharmonic effects have been successfully tracked over a wide (90–390 K) temperature range using single-crystal X-ray diffraction. Experimental data of sufficient quality combined with Hirshfeld atom refinement of the crystal structures enabled a quantitative analysis of elusive anharmonic effects within the Gram–Charlier formalism. This example highlights that quantum crystallography tools can and should be applied in structural analysis even for data collected at high temperatures as well as of standard (∼0.8 Å) resolution.</div></div>","PeriodicalId":14775,"journal":{"name":"IUCrJ","volume":"12 1","pages":"Pages 23-35"},"PeriodicalIF":2.9,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11707697/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142675861","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structural transformations and stability of benzo[a]pyrene under high pressure","authors":"Wenju Zhou ,&nbsp;Andrey Aslandukov ,&nbsp;Anastasiia Minchenkova ,&nbsp;Michael Hanfland ,&nbsp;Leonid Dubrovinsky ,&nbsp;Natalia Dubrovinskaia","doi":"10.1107/S2052252524010455","DOIUrl":"10.1107/S2052252524010455","url":null,"abstract":"<div><div>This study explores the high-pressure behavior of benzo[<em>a</em>]pyrene, revealing two previously unknown polymorphs at 4.8 and 7.1 GPa. These findings enhance our understanding of the structural dynamics and stability of polycyclic aromatic hydrocarbons under extreme conditions.</div></div><div><div>Benzo[<em>a</em>]pyrene (B<em>a</em>P), C₂₀H₁₂, is a representative of polycyclic aromatic hydro­carbons (PAHs), which are ubiquitous in nature and the universe, where they are subjected to extreme conditions. This paper reports the results of investigations of the high-pressure behavior of B<em>a</em>P up to 28 GPa using <em>in situ</em> synchrotron single-crystal X-ray diffraction. We identified two previously unknown polymorphs, B<em>a</em>P-II (<em>P</em>2₁/<em>c</em>) at 4.8 GPa and B<em>a</em>P-III (<em>P</em>1) at 7.1 GPa. The structural transformation from B<em>a</em>P-I (<em>P</em>2₁/<em>c</em>) to B<em>a</em>P-II (<em>P</em>2₁/<em>c</em>) manifests as an abrupt change in the intermolecular angle and the unit-cell parameters <em>a</em> and <em>b</em>, whereas the transformation from B<em>a</em>P-II (<em>P</em>2₁/<em>c</em>) to B<em>a</em>P-III (<em>P</em>1) is characterized by a decrease in symmetry. According to density functional theory calculations, B<em>a</em>P-III is the most stable phase above 3.5 GPa. These studies advance our understanding of the structural dynamics and stability of PAHs under high pressure.</div></div>","PeriodicalId":14775,"journal":{"name":"IUCrJ","volume":"12 1","pages":"Pages 16-22"},"PeriodicalIF":2.9,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11707690/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142621042","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}